7-oxabicyclo[2.2.1]heptan-2-yl N-(trifluoromethylsulfonyl)sulfamate

C7H10F3NO6S2 — CID 122661135

IUPAC7-oxabicyclo[2.2.1]heptan-2-yl N-(trifluoromethylsulfonyl)sulfamate
SMILESO=S(=O)(NS(=O)(=O)C(F)(F)F)OC1CC2CCC1O2
InChIInChI=1S/C7H10F3NO6S2/c8-7(9,10)18(12,13)11-19(14,15)17-6-3-4-1-2-5(6)16-4/h4-6,11H,1-3H2
InChIKeyJKCMFQQBACWQRK-UHFFFAOYSA-N
MW325.29 g/mol
LogP0.01
Rot. Bonds4

About 7-oxabicyclo[2.2.1]heptan-2-yl N-(trifluoromethylsulfonyl)sulfamate

7-oxabicyclo[2.2.1]heptan-2-yl N-(trifluoromethylsulfonyl)sulfamate (PubChem CID 122661135) has the molecular formula C7H10F3NO6S2 and a molecular weight of 325.29 g/mol. Its IUPAC name is 7-oxabicyclo[2.2.1]heptan-2-yl N-(trifluoromethylsulfonyl)sulfamate.

Molecular Properties

Compound Name7-oxabicyclo[2.2.1]heptan-2-yl N-(trifluoromethylsulfonyl)sulfamate
PubChem CID122661135
Molecular FormulaC7H10F3NO6S2
Molecular Weight325.29 g/mol
Exact Mass324.99
IUPAC Name7-oxabicyclo[2.2.1]heptan-2-yl N-(trifluoromethylsulfonyl)sulfamate
SMILESO=S(=O)(NS(=O)(=O)C(F)(F)F)OC1CC2CCC1O2
InChIInChI=1S/C7H10F3NO6S2/c8-7(9,10)18(12,13)11-19(14,15)17-6-3-4-1-2-5(6)16-4/h4-6,11H,1-3H2
InChIKeyJKCMFQQBACWQRK-UHFFFAOYSA-N
XLogP0.01
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-oxabicyclo[2.2.1]heptan-2-yl N-(trifluoromethylsulfonyl)sulfamate?
The IUPAC name of 7-oxabicyclo[2.2.1]heptan-2-yl N-(trifluoromethylsulfonyl)sulfamate (CID 122661135) is 7-oxabicyclo[2.2.1]heptan-2-yl N-(trifluoromethylsulfonyl)sulfamate.
What is the SMILES notation for 7-oxabicyclo[2.2.1]heptan-2-yl N-(trifluoromethylsulfonyl)sulfamate?
The canonical SMILES for 7-oxabicyclo[2.2.1]heptan-2-yl N-(trifluoromethylsulfonyl)sulfamate is O=S(=O)(NS(=O)(=O)C(F)(F)F)OC1CC2CCC1O2.
What is the InChIKey of 7-oxabicyclo[2.2.1]heptan-2-yl N-(trifluoromethylsulfonyl)sulfamate?
The InChIKey is JKCMFQQBACWQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO6S2/c8-7(9,10)18(12,13)11-19(14,15)17-6-3-4-1-2-5(6)16-4/h4-6,11H,1-3H2.
What are the key properties of 7-oxabicyclo[2.2.1]heptan-2-yl N-(trifluoromethylsulfonyl)sulfamate?
7-oxabicyclo[2.2.1]heptan-2-yl N-(trifluoromethylsulfonyl)sulfamate has a molecular weight of 325.29 g/mol, XLogP of 0.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxabicyclo[2.2.1]heptan-2-yl N-(trifluoromethylsulfonyl)sulfamate is sourced from PubChem (CID 122661135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).